[1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate

C30H29ClF2N8O6 — CID 118522829

About [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate

[1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate (PubChem CID 118522829) has the molecular formula C30H29ClF2N8O6 and a molecular weight of 671.06 g/mol. Its IUPAC name is [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate.

Molecular Properties

• Compound Name: [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate
• PubChem CID: 118522829
• Molecular Formula: C30H29ClF2N8O6
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.19
• IUPAC Name: [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate
• SMILES: O=COC1CCC(=O)N(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1
• InChI: InChI=1S/C30H29ClF2N8O6/c31-18-2-4-24(47-30(32)33)21(12-18)27-23(36-29(45)22-13-35-41-9-1-8-34-28(22)41)15-39(37-27)16-26(44)38-10-6-19(7-11-38)40-14-20(46-17-42)3-5-25(40)43/h1-2,4,8-9,12-13,15,17,19-20,30H,3,5-7,10-11,14,16H2,(H,36,45)
• InChIKey: QRXCEVPYELMGHV-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 153.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate?

The IUPAC name of [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate (CID 118522829) is [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate.

What is the SMILES notation for [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate?

The canonical SMILES for [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate is O=COC1CCC(=O)N(C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1.

What is the InChIKey of [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate?

The InChIKey is QRXCEVPYELMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N8O6/c31-18-2-4-24(47-30(32)33)21(12-18)27-23(36-29(45)22-13-35-41-9-1-8-34-28(22)41)15-39(37-27)16-26(44)38-10-6-19(7-11-38)40-14-20(46-17-42)3-5-25(40)43/h1-2,4,8-9,12-13,15,17,19-20,30H,3,5-7,10-11,14,16H2,(H,36,45).

What are the key properties of [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate?

[1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate has a molecular weight of 671.06 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]-6-oxopiperidin-3-yl] formate is sourced from PubChem (CID 118522829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).